N-(dipyridin-2-ylmethyl)benzamide; iron(2+); tris(fluoranyl)methanesulfonate

Systemtic Name: N-(dipyridin-2-ylmethyl)benzamide; iron(2+); tris(fluoranyl)methanesulfonate Openeye Name: ferrous; N-[bis(2-pyridyl)methyl]benzamide; trifluoromethanesulfonate CAS Name: N-[bis(2-pyridinyl)methyl]benzamide; iron(2+); trifluoromethanesulfonate IUPAC Name: N-(dipyridin-2-ylmethyl)benzamide; iron(2+); trifluoromethanesulfonate Traditional Name: ferrous N-[bis(2-pyridyl)methyl]benzamide ditriflate Formula: C38H30F6FeN6O8S2 MolecularWeight: 932.645619

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)NC(C2=CC=CC=N2)C3=CC=CC=N3.C1=CC=C(C=C1)C(=O)NC(C2=CC=CC=N2)C3=CC=CC=N3.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Fe+2]

Isomeric SMILES

C1=CC=C(C=C1)C(=O)NC(C2=CC=CC=N2)C3=CC=CC=N3.C1=CC=C(C=C1)C(=O)NC(C2=CC=CC=N2)C3=CC=CC=N3.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Fe+2]

InChI

InChI=1S/2C18H15N3O.2CHF3O3S.Fe/c2*22-18(14-8-2-1-3-9-14)21-17(15-10-4-6-12-19-15)16-11-5-7-13-20-16;2*2-1(3,4)8(5,6)7;/h2*1-13,17H,(H,21,22);2*(H,5,6,7);/q;;;;+2/p-2